PubChemLite - Narceine (C23H27NO8)

Structural Information

Molecular Formula

SMILES

CN(C)CCC1=CC2=C(C(=C1CC(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2

InChI

InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)

InChIKey

DEXMFYZAHXMZNM-UHFFFAOYSA-N

Compound name

6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]acetyl]-2,3-dimethoxybenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.18096	206.0
[M+Na]+	468.16290	211.7
[M-H]-	444.16640	215.2
[M+NH4]+	463.20750	214.9
[M+K]+	484.13684	213.6
[M+H-H2O]+	428.17094	198.2
[M+HCOO]-	490.17188	224.1
[M+CH3COO]-	504.18753	238.1
[M+Na-2H]-	466.14835	204.2
[M]+	445.17313	217.4
[M]-	445.17423	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18096

206.0

[M+Na]+

468.16290

211.7

[M-H]-

444.16640

215.2

[M+NH4]+

463.20750

214.9

[M+K]+

484.13684

213.6

[M+H-H2O]+

428.17094

198.2

[M+HCOO]-

490.17188

224.1

[M+CH3COO]-

504.18753

238.1

[M+Na-2H]-

466.14835

204.2

[M]+

445.17313

217.4

[M]-

445.17423

217.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Narceine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe